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NCID-ZINC05883187

 MMsINC code: MMs02509412
Type: Ionized
Formula: C9H14N3O4S+
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(=[NH2+])N
InChI:   InChI=1/C9H13N3O4S/c10-8(11)3-2-17-9(12-3)7-6(15)5(14)4(1-13)16-7/h2,4-7,13-15H,1H2,(H3,10,11)/p+1/t4-,5+,6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.294 g/mol  logS: -0.32516  SlogP: -3.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876091  Sterimol/B1: 3.0409  Sterimol/B2: 3.8959  Sterimol/B3: 4.20963
  Sterimol/B4: 4.31953  Sterimol/L: 14.0024 
 
 Surface and Volume Properties
  Accessible surface: 451.871  Positive charged surface: 313.792  Negative charged surface: 138.079  Volume: 217.875
  Hydrophobic surface: 194.604  Hydrophilic surface: 257.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs02509411
NCID-ZINC05883187